OCTANAL

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Search structure


Synonyms	Octanal
UNII	XGE9999H19
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	NUJGJRNETVAIRJ-UHFFFAOYSA-N
Smiles	CCCCCCCC=O
InChI	InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H16O
Molecular Weight	128.21
AlogP	2.77
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	3.5 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.6 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	55.2 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.4 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	31.2 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.8 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	79.3 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 1 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	89.0 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	100.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	13.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL18407
FDA SRS	XGE9999H19
PDB	OYA
PubChem	454
SureChEMBL	SCHEMBL15990705
ZINC	ZINC01529222

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).